2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone

C18H23F3N2O3S — CID 18538774

IUPAC2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c19-18(20,21)17(24)22-11-7-15(8-12-22)13-14-3-5-16(6-4-14)27(25,26)23-9-1-2-10-23/h3-6,15H,1-2,7-13H2
InChIKeyFWLJUXRWEKYYAQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.81
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 18538774) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone
PubChem CID18538774
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c19-18(20,21)17(24)22-11-7-15(8-12-22)13-14-3-5-16(6-4-14)27(25,26)23-9-1-2-10-23/h3-6,15H,1-2,7-13H2
InChIKeyFWLJUXRWEKYYAQ-UHFFFAOYSA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone (CID 18538774) is 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone is O=C(N1CCC(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is FWLJUXRWEKYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c19-18(20,21)17(24)22-11-7-15(8-12-22)13-14-3-5-16(6-4-14)27(25,26)23-9-1-2-10-23/h3-6,15H,1-2,7-13H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 404.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 18538774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).